2-(chloromethyl)-1-fluoro-4-methoxybenzene

• ChemBase ID: 179951
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: C(c1c(ccc(c1)OC)F)Cl
• Canonical SMILES: COc1ccc(c(c1)CCl)F
• InChI: InChI=1S/C8H8ClFO/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4H,5H2,1H3
• InChIKey: GLHVGEFEOAJQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-fluoro-4-methoxybenzene
• IUPAC Traditional name: 2-(chloromethyl)-1-fluoro-4-methoxybenzene
• Synonyms: 2-Fluoro-5-methoxybenzyl chloride

Database IDs

• CAS Number: 1076197-70-0
• PubChem SID: 164235861
• PubChem CID: 26343849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5455186
• LogD (pH = 7.4): 2.5455186
• Log P: 2.5455186
• Molar Refractivity: 42.6045 cm^3
• Polarizability: 16.226355 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true